CADMIUM BASIS SETS FOR THE CRYSTAL PROGRAM
==========================================

TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html

Title:    Cadmium Cd/Cd2+ all-electron
Author:   M.D. Towler
When:     June 1995
Use:      Never used - optimization in atom only
Comment:  Remove outer diffuse Gaussian(s) and reoptimize valence functions 
          for crystals
Results:
                  TOTAL HF ENERGY   KINETIC ENERGY   VIRIAL THEOREM 
Cd atom (1S)       -5465.0535906     5464.1374063    -2.000167672
(Roetti/Clementi)  -5465.0722        5464.1159       -2.0001750
difference            +0.0186 Hartree
 
Cd2+ ion           -5464.2554537     5463.7328710    -2.0000956457

Notes:
======
(1) Atomic energies refer to 5s2,4d10 configuration
(2) Cd2+ basis is same as atom with last three free Gaussian functions removed
(3) In semi-ionic situations it is possibly better to remove only the
    last two Gaussians from the atomic basis, leaving the shell with
    exponent 0.1739.

Cd atom
=======
THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ATOM CASE AND SHOULD BE
CONSIDERED A *STARTING POINT* FOR SOLID-STATE CALCULATIONS. REMOVE
ANY DIFFUSE FUNCTIONS (EXPONENTS LESS THAN AROUND 0.1) AND REOPTIMIZE THE
REMAINING EXPONENTS/CONTRACTION COEFFICIENTS OF THE VALENCE FUNCTIONS IN
THE SITUATION OF INTEREST USING e.g. BILLY or LOPTCG. PLEASE SUMMARIZE 
RESULTS TO mdt26 at phy.cam.ac.uk
48 11
0 0 9 2.0 1.0
 3806666.0       0.0000487
  569411.9375    0.000383
  123127.648438  0.00225
   31268.371094  0.0112
    8980.700195  0.0465
    2854.445801  0.1554
    1009.196594  0.3515
     399.020874  0.4266
     166.670609  0.1854
 0 1 7 8.0 1.0
   11112.272461 -0.000306  0.00103
    2561.287109 -0.00635   0.00954
     781.066467 -0.0543    0.0567
     275.585419 -0.1473    0.2179
     110.071716  0.1462    0.4549
      50.098621  0.6198    0.43
      24.000904  0.4052    0.1757
 0 1 6 8.0 1.0
     240.497849  0.00642  -0.0146
      93.222374 -0.0339   -0.0698
      39.301212 -0.3249    0.0368
      17.460880  0.0259    0.8806
       8.100710  0.9324    1.2846
       3.815374  0.4064    0.4154
0 3 6 10.0 1.0
      331.966    0.0123 
       98.8574   0.0861 
       36.9351   0.2829 
       15.2038   0.4621 
        6.5373   0.3394 
        2.6577   0.0612 
0 1 3 8.0 1.0
        6.2065  -4.4517   -0.073 
        2.9451   1.9018    0.5548 
        1.2793   9.8763    0.8933 
0 1 1 0.0 1.0
        0.5375   1.0       1.0 
0 3 3 10.0 1.0
        4.6812   0.1891 
        1.8023   0.4956 
        0.6875   0.4544 
0 3 1 0.0 1.0
        0.2588   1.0 
0 1 1 2.0 1.0
        0.1739   1.0       1.0 
0 1 1 0.0 1.0
        0.0676   1.0       1.0 
0 1 1 0.0 1.0
        0.0277   1.0       1.0